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610791-05-4 molecular structure
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1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate

ChemBase ID: 54952
Molecular Formular: C10H17NO4
Molecular Mass: 215.24628
Monoisotopic Mass: 215.11575803
SMILES and InChIs

SMILES:
C1C(CN1C(=O)OC(C)(C)C)C(=O)OC
Canonical SMILES:
COC(=O)C1CN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
InChIKey:
SECFRXGVLMVUPD-UHFFFAOYSA-N

Cite this record

CBID:54952 http://www.chembase.cn/molecule-54952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate
Synonyms
1-Boc-Azetidine-3-carboxylic acid methyl ester
1-(tert-Butoxycarbonyl)-3-(methoxycarbonyl)azetidine
1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate
Methyl azetidine-3-carboxylate, N-BOC protected
Methyl 1-Boc-azetidine-3-carboxylate
1-tert-Butyl 3-Methyl azetidine-1,3-dicarboxylate
CAS Number
610791-05-4
MDL Number
MFCD06656775
PubChem SID
162059715
PubChem CID
44607627

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7319969  LogD (pH = 7.4) 0.7319969 
Log P 0.7319969  Molar Refractivity 53.3295 cm3
Polarizability 21.170666 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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